GENERAL INFO
| Title: | Au40(MET)24_nanoclusters |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320237 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | L, Bruce |
| Formula: | C10H8 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B3LYP D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | |
| Charge |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.399705 |
| C1 | C2 | 1.399686 |
| C1 | H8 | 1.095313 |
| C2 | C3 | 1.399671 |
| C2 | H9 | 1.094066 |
| C3 | C5 | 1.393570 |
| C3 | H10 | 1.096092 |
| C4 | C6 | 1.399730 |
| C4 | H11 | 1.094062 |
| C5 | C7 | 1.500775 |
| C5 | C13 | 1.408792 |
| C6 | C7 | 1.393587 |
| C6 | H12 | 1.096094 |
| C7 | C17 | 1.409001 |
| C13 | C15 | 1.407530 |
| C13 | H14 | 1.089980 |
| C15 | C17 | 1.407291 |
| C15 | H16 | 1.091529 |
| C17 | H18 | 1.090070 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.48947 | 0.30903 | -0.18044 |
| y | -1.03760 | 0.65536 | -0.38224 |
| z | -0.00020 | 0.00011 | -0.00008 |
| μ [Debye] | 1.07440 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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